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BaHgBiSb

Alexandria ALEX

Alex-ID: agm005179232 · 空间群: Cm (#8)

基础信息

化学式
BaHgBiSb
Alex-ID
agm005179232
元素数
4
位点数
4
空间群
Cm (#8)
晶系
monoclinic
体积
145.35
ų
晶胞参数 a
5.0139
Å
晶胞参数 b
6.7058
Å
晶胞参数 c
5.1101
Å
α 角
112.34
°
β 角
90.00
°
γ 角
111.95
°

组成

元素组成(原子分数)
组成信息
化学式
BaHgBiSb
Ba
1.00 · 25.0%
Hg
1.00 · 25.0%
Bi
1.00 · 25.0%
Sb
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.0937
eV/atom
形成能
-0.4286
eV/atom
校正后总能量
-12.0016
eV
原始总能量
-12.0016
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0564
eV
费米能级态密度
1.1445
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_219_spg8

分解产物

Ba(HgBi)2 Ba3(HgSb2)2 Bi

计算时间

2022-07-10 17:24:06.869473

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005179232).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005179232
data_agm005179232
_cell_length_a     5.01387
_cell_length_b     6.70577
_cell_length_c     5.11007
_cell_angle_alpha  112.34446
_cell_angle_beta   90.00000
_cell_angle_gamma  111.95312
_cell_volume       145.35049
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.90380 0.80759 0.86982 1.00000
  Hg1 Hg 0.16058 0.32115 0.68163 1.00000
  Bi1 Bi 0.31881 0.63761 0.30903 1.00000
  Sb1 Sb 0.57115 0.14230 0.37864 1.00000
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